N-(2-bromophenethyl)acetamide , CAS No.74315-08-5

CAS: 74315-08-5 Cat. No.: N1012265 Summenformel: C₁₀H₁₂BrNO Molekulargewicht: 242.110

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CC(=O)NCCC1=CC=CC=C1Br
• IUPAC Name: N-[2-(2-bromophenyl)ethyl]acetamide
• InChIKey: VVSUNRPCFIIDQL-UHFFFAOYSA-N
• INCHI: 1S/C10H12BrNO/c1-8(13)12-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3,(H,12,13)
• Molekulargewicht: 242.110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Ebene5 Carboxylic acid amides
          • Ebene6 Acetamides
            • Ebene7 N-acetyl-2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides - Acetamides
• Direct Parent: N-acetyl-2-arylethylamines
• Alternative Parents: Bromobenzenes Aryl bromides Secondary carboxylic acid amides Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acetyl-2-arylethylamine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Secondary carboxylic acid amide - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Molekulargewicht: 242.110 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 241.01 Da
• Monoisotopic Mass: 241.01 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 172.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1